PC-Compounds ::= { { id { id cid 53383352 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 11, 12, 19, 30, 33, 34, 8, 9, 11, 13, 14, 12, 24, 40, 10, 12, 35, 13, 15, 16, 17, 14, 18, 19, 20, 36, 22, 37, 23, 38, 21, 39, 26, 21, 41, 42, 25, 43, 25, 44, 27, 28, 45, 29, 46, 31, 47, 32, 48, 30, 49, 50, 33, 51, 33, 52, 53, 54, 55 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 12, below 35, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 80622, 10, -4 }, { 45981, 10, -4 }, { 81667, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45702, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45702, 10, -4 }, { 80622, 10, -4 }, { 36641, 10, -4 }, { 36641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 89757, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 96448, 10, -4 }, { 91448, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 57932, 10, -4 }, { 45773, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 45773, 10, -4 }, { 6001, 10, -3 }, { 31284, 10, -4 }, { 31284, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 91046, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 102615, 10, -4 }, { 9397, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 11488, 10, -4 }, { 1488, 10, -4 }, { 41433, 10, -4 }, { -33512, 10, -4 }, { 11488, 10, -4 }, { 31488, 10, -4 }, { -13512, 10, -4 }, { 1488, 10, -4 }, { 16488, 10, -4 }, { -3512, 10, -4 }, { 16488, 10, -4 }, { -3512, 10, -4 }, { 26488, 10, -4 }, { 26488, 10, -4 }, { 11141, 10, -4 }, { 1488, 10, -4 }, { -13512, 10, -4 }, { 31834, 10, -4 }, { 31488, 10, -4 }, { 1628, 10, -3 }, { 26696, 10, -4 }, { -3512, 10, -4 }, { -18512, 10, -4 }, { -18512, 10, -4 }, { -13512, 10, -4 }, { 2742, 10, -3 }, { -13512, 10, -4 }, { -28512, 10, -4 }, { 34852, 10, -4 }, { 43512, 10, -4 }, { -18512, 10, -4 }, { -33512, 10, -4 }, { -28512, 10, -4 }, { -43512, 10, -4 }, { 4588, 10, -4 }, { 4942, 10, -4 }, { 7688, 10, -4 }, { -16612, 10, -4 }, { 38034, 10, -4 }, { -16612, 10, -4 }, { 13159, 10, -4 }, { 29817, 10, -4 }, { -412, 10, -4 }, { -24712, 10, -4 }, { -16612, 10, -4 }, { 21356, 10, -4 }, { -7312, 10, -4 }, { -31612, 10, -4 }, { 34204, 10, -4 }, { 49176, 10, -4 }, { -15412, 10, -4 }, { -39712, 10, -4 }, { -43512, 10, -4 }, { -49712, 10, -4 }, { -43512, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 8, 9, 9, 10, 10, 11, 13, 15, 16, 17, 18, 19, 20, 22, 23, 24, 24, 26, 27, 28, 29, 31, 32 }, aid2 { 19, 30, 9, 11, 13, 14, 12, 13, 15, 16, 17, 14, 18, 20, 22, 23, 21, 26, 21, 25, 25, 27, 28, 29, 31, 32, 30, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 757, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001200000003060 C100000000000081D400001E00100000000C2CE1980632C683C00440A803AD72D4048208002522 00088801AE7CD80C66BECCB5BB963928E6F611C8E987B8C8808E00400000000000200080000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-N-(4-methoxyphenyl)- 2-phenyl-acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-N-(4-methoxyphenyl) -2-phenylacetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-N-(4-methox yphenyl)-2-phenylacetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-N-(4-methoxyphenyl )-2-phenylacetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-N-(4-me thoxyphenyl)-2-phenyl-ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-N-(4-methoxyphenyl) -2-phenyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H21N3O4/c1-33-20-15-13-19(14-16-20)28-26(31)25 (18-8-3-2-4-9-18)30-22-11-6-5-10-21(22)29-24(27(30)32)23-12-7-17-34-23/h2-17,2 5H,1H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UPILGPMBXICULR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H21N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)N3C4=CC=CC=C4N=C(C3=O)C 5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)N3C4=CC=CC=C4N=C(C3=O)C 5=CC=CO5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 841, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.15320616" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }